pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide

C20H70Ca5I3N6O9- — CID 176535529

IUPACpentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.I[I-]I.N#CN=C(N)N.N#N.O=C=O.O=[C-]O.[CH3-].[CH3-].[CH3-].[CH3-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/C2H4N4.CHO2.CO2.12CH4.4CH3.5Ca.I3.N2.5H2O/c3-1-6-2(4)5;2*2-1-3;;;;;;;;;;;;;;;;;;;;;;1-3-2;1-2;;;;;/h(H4,4,5,6);(H,2,3);;12*1H4;4*1H3;;;;;;;;5*1H2/q;-1;;;;;;;;;;;;;;4*-1;5*+2;-1;;;;;;/p-5
InChIKeyQCNNLXMBZKMYQK-UHFFFAOYSA-I
MW1119.91 g/mol
LogP3.22
Rot. Bonds

About pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide

pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide (PubChem CID 176535529) has the molecular formula C20H70Ca5I3N6O9- and a molecular weight of 1119.91 g/mol. Its IUPAC name is pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide.

Molecular Properties

Compound Namepentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide
PubChem CID176535529
Molecular FormulaC20H70Ca5I3N6O9-
Molecular Weight1119.91 g/mol
Exact Mass1119.05
IUPAC Namepentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.I[I-]I.N#CN=C(N)N.N#N.O=C=O.O=[C-]O.[CH3-].[CH3-].[CH3-].[CH3-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/C2H4N4.CHO2.CO2.12CH4.4CH3.5Ca.I3.N2.5H2O/c3-1-6-2(4)5;2*2-1-3;;;;;;;;;;;;;;;;;;;;;;1-3-2;1-2;;;;;/h(H4,4,5,6);(H,2,3);;12*1H4;4*1H3;;;;;;;;5*1H2/q;-1;;;;;;;;;;;;;;4*-1;5*+2;-1;;;;;;/p-5
InChIKeyQCNNLXMBZKMYQK-UHFFFAOYSA-I
XLogP3.22
TPSA357.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.91
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-((15N)azanylidyne(113C)methyl)(13C)guanidine
CID 172880658
CID 87768298
CID 87768298
azane;2-cyanoguanidine
CID 21470607
bis(2-cyanoguanidine);cyclohexane
CID 23431649
benzene;2-cyanoguanidine
CID 174939273
disilver;tetrakis(2-cyanoguanidine);ditetrafluoroborate
CID 139047796
dialuminum;dicalcium;hydroxymethanone;pentahydroxide
CID 173350223
azane;carbon dioxide;methane;urea;hydrate
CID 157439733
N',2-dicyanoethanimidamide
CID 10996981
2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
CID 91179638
copper(1+);hydroxymethanone;methane
CID 174882093
2-cyano-1-iminoguanidine
CID 54021444

Frequently Asked Questions

What is the IUPAC name of pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide?
The IUPAC name of pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide (CID 176535529) is pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide.
What is the SMILES notation for pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide?
The canonical SMILES for pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide is C.C.C.C.C.C.C.C.C.C.C.C.I[I-]I.N#CN=C(N)N.N#N.O=C=O.O=[C-]O.[CH3-].[CH3-].[CH3-].[CH3-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide?
The InChIKey is QCNNLXMBZKMYQK-UHFFFAOYSA-I. The full InChI is InChI=1S/C2H4N4.CHO2.CO2.12CH4.4CH3.5Ca.I3.N2.5H2O/c3-1-6-2(4)5;2*2-1-3;;;;;;;;;;;;;;;;;;;;;;1-3-2;1-2;;;;;/h(H4,4,5,6);(H,2,3);;12*1H4;4*1H3;;;;;;;;5*1H2/q;-1;;;;;;;;;;;;;;4*-1;5*+2;-1;;;;;;/p-5.
What are the key properties of pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide?
pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide has a molecular weight of 1119.91 g/mol, XLogP of 3.22, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;carbanide;carbon dioxide;2-cyanoguanidine;hydroxymethanone;methane;molecular nitrogen;pentahydroxide;triiodide is sourced from PubChem (CID 176535529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).